Each line of the substructure file specifies a substructure. The Format of the line (delimited by spaces or tabs) is:
Structure Name Type
where:
Structure: The substructure in NancyLinearForm.
Name: The name of the substructure
Type :The type of the substructure (this is used for calling up only certain types of substructures)
A example line is:
c/h CH-Bond VibrationalStructure
This defines a structure named CH-Bond
with the nancy linear form structure c/h. The type of the structure is VibrationalStructure
.
C/H CH-Bond VibrationalStructure
N/H NH-Bond VibrationalStructure
O/H OH-Bond VibrationalStructure
S/H SH-Bond VibrationalStructure
C(.)/H C.H-Bond VibrationalStructure
N(.)/H N.H-Bond VibrationalStructure
S(.)/H S.H-Bond VibrationalStructure
C/C CC-Bond VibrationalStructure
C/F CF-Bond VibrationalStructure
C/'Cl' CCl-Bond VibrationalStructure
C/I CI-Bond VibrationalStructure
C(.)/C C.C-Bond VibrationalStructure
C(.)/F C.F-Bond VibrationalStructure
C(.)/'Cl' C.Cl-Bond VibrationalStructure
C(.)/I C.I-Bond VibrationalStructure
C//C CC-DoubleBond VibrationalStructure
C//O CO-DoubleBond VibrationalStructure
ch2c(.) PrimaryCarbonRadical VibrationalStructure
chc2(.) SecondaryCarbonRadical VibrationalStructure
cc3(.) TertiaryCarbonRadical VibrationalStructure
ch2(.)/c//c PrimaryResonantCarbonRadial VibrationalStructure
chc(.)/c//c SecondaryResonantCarbonRadial VibrationalStructure
cc2(.)/c//c TertiaryResonantCarbonRadial VibrationalStructure
oh/c AlcoholOnCarbon VibrationalStructure
oh/o EtherGroup VibrationalStructure
o(.)/c//c ResonantOxiRadical VibrationalStructure
o//c/c(.) ResonantAldKetone VibrationalStructure
o//c(.)/c/c CarbonylRadicalOnSingleCarbon VibrationalStructure
o//c(.)/c//c CarbonylRadicalOnDoubleCarbon VibrationalStructure
c/c(.)/o/c CarbonEtherRadical VibrationalStructure
c//c/ch(.)/o/c p-CarbonEtherRadicalResonant VibrationalStructure
c//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant VibrationalStructure